2022 Annual Meeting

Session: Practical Applications of Computational Chemistry and Molecular Simulation for Solvents and Inorganic Materials

Chairs

Browning, A., Schrodinger, Inc.
Agrawal, M., Brown University

Co-Chairs

Arturo, S. G., The Dow Chemical Company
Mukhopadhyay, S., The Dow Chemical Company
Muhich, C., Arizona State University

Presentations

12:30 PM

(482a) Mechanochemical Degradation Pathways of Protective Oxide Surfaces: Development of an Ab-Initio Informed Multiscale Corrosion Model
Scher, J., Heo, T. W., Hao, Y., Kroonblawd, M.

01:00 PM

(482b) Molecular Insights into NMR Relaxation of Gd(III)-Based Contrast Agents for MRI Applications
Pinheiro Dos Santos, T. J., Valiya Parambathu, A., Asthagiri, D., Singer, P., Chapman, W.

01:20 PM

(482c) Interface Force-Field (IFF) Parameterization of Ti3C2TX Mxenes
Armstrong, I., Varshney, V., Heinz, H.

01:40 PM

(482d) Molecular Characterization of High Ionic Conductivity in Fluoroether Lithium Metal Battery Electrolytes
Chen, Y., Lee, E., de Pablo, J. J.

02:00 PM

(482e) Ab Initio Study on the Reaction Kinetics of Ethylene Glycol Decomposition on Pt (111) and Pt3sc (111).
Akpe, S. G., Ham, H. C.

02:20 PM

(482f) Oxidation Rate and Leaching of Flame-Made Nanosilver By Reactive Molecular Dynamics
Goudeli, E., Chaparro, D.

02:40 PM

(482g) Molecular Dynamic Insights on the Distinct Solvation Structures of Aromatic and Aliphatic Compounds in Monoethanolamine Based Deep Eutectic Solvents
Kumar, N., Banerjee, T.